CID 1988725

2-[(difluoromethyl)sulfanyl]benzoic acid

Structural Information

Molecular Formula
C8H6F2O2S
SMILES
C1=CC=C(C(=C1)C(=O)O)SC(F)F
InChI
InChI=1S/C8H6F2O2S/c9-8(10)13-6-4-2-1-3-5(6)7(11)12/h1-4,8H,(H,11,12)
InChIKey
JJFFRJTXRATUEE-UHFFFAOYSA-N
Compound name
2-(difluoromethylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

204.00566 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.01294 136.2
[M+Na]+ 226.99488 144.2
[M-H]- 202.99838 136.2
[M+NH4]+ 222.03948 154.9
[M+K]+ 242.96882 141.1
[M+H-H2O]+ 187.00292 129.0
[M+HCOO]- 249.00386 150.7
[M+CH3COO]- 263.01951 180.9
[M+Na-2H]- 224.98033 137.1
[M]+ 204.00511 135.1
[M]- 204.00621 135.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.